1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine

C13H17N3O — CID 96599596

IUPAC1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine
SMILESCC(C)c1noc2cccc(N3CC(N)C3)c12
InChIInChI=1S/C13H17N3O/c1-8(2)13-12-10(16-6-9(14)7-16)4-3-5-11(12)17-15-13/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyNRJYRFDDCWYLMT-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.10
Rot. Bonds2

About 1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine

1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine (PubChem CID 96599596) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine.

Molecular Properties

Compound Name1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine
PubChem CID96599596
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine
SMILESCC(C)c1noc2cccc(N3CC(N)C3)c12
InChIInChI=1S/C13H17N3O/c1-8(2)13-12-10(16-6-9(14)7-16)4-3-5-11(12)17-15-13/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyNRJYRFDDCWYLMT-UHFFFAOYSA-N
XLogP2.10
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine?
The IUPAC name of 1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine (CID 96599596) is 1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine.
What is the SMILES notation for 1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine?
The canonical SMILES for 1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine is CC(C)c1noc2cccc(N3CC(N)C3)c12.
What is the InChIKey of 1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine?
The InChIKey is NRJYRFDDCWYLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8(2)13-12-10(16-6-9(14)7-16)4-3-5-11(12)17-15-13/h3-5,8-9H,6-7,14H2,1-2H3.
What are the key properties of 1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine?
1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine has a molecular weight of 231.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yl-1,2-benzoxazol-4-yl)azetidin-3-amine is sourced from PubChem (CID 96599596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).